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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-May-2026molecule1eKomorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, JanAMS; 2024.102; r122055Geometry optimization NMRPBE0 == Not Default ==--11.443945; eV
thumbnail.jpeg14-May-2026molecule1cKomorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, JanAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--94.128342; eV
thumbnail.jpeg14-May-2026molecule1bKomorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, JanAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--12.819558; eV
thumbnail.jpeg14-May-2026molecule1dKomorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, JanAMS; 2024.102; r122055Geometry optimizationPBE0 == Not Default ==--31.234590; eV
Login required15-May-2026/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2c-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP GEN-2852.8372846; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2bRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP GEN-2852.8349664; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPGEN-2852.8369692; Eh
Login required15-May-2026/Figure 5b/Optimization_frequencies TS1-2bc-dd-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPDEF2SVP GEN-2297.69352009; Eh
Login required15-May-2026/Figure 5b/Optimization_frequencies TS1-2bc-dd-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPDEF2SVP GEN-2297.69720618; Eh
Login required15-May-2026/Figure S9/IRC IRC-TS1-Int1-2ac-dd optRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-2297.70625333; Eh
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